2-(2-fluoro-6-propan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C26H22F4N6O2 — CID 157449837

IUPAC2-(2-fluoro-6-propan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)Oc1ccc(-c2ncc3c(n2)N(Cc2ccc(-c4nc(C(F)(F)F)cn4C)cc2)C(=O)C3)c(F)n1
InChIInChI=1S/C26H22F4N6O2/c1-14(2)38-20-9-8-18(22(27)33-20)23-31-11-17-10-21(37)36(25(17)34-23)12-15-4-6-16(7-5-15)24-32-19(13-35(24)3)26(28,29)30/h4-9,11,13-14H,10,12H2,1-3H3
InChIKeyUCQZIOSTJGLKNZ-UHFFFAOYSA-N
MW526.49 g/mol
LogP4.97
Rot. Bonds6

About 2-(2-fluoro-6-propan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-(2-fluoro-6-propan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 157449837) has the molecular formula C26H22F4N6O2 and a molecular weight of 526.49 g/mol. Its IUPAC name is 2-(2-fluoro-6-propan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-fluoro-6-propan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID157449837
Molecular FormulaC26H22F4N6O2
Molecular Weight526.49 g/mol
Exact Mass526.17
IUPAC Name2-(2-fluoro-6-propan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)Oc1ccc(-c2ncc3c(n2)N(Cc2ccc(-c4nc(C(F)(F)F)cn4C)cc2)C(=O)C3)c(F)n1
InChIInChI=1S/C26H22F4N6O2/c1-14(2)38-20-9-8-18(22(27)33-20)23-31-11-17-10-21(37)36(25(17)34-23)12-15-4-6-16(7-5-15)24-32-19(13-35(24)3)26(28,29)30/h4-9,11,13-14H,10,12H2,1-3H3
InChIKeyUCQZIOSTJGLKNZ-UHFFFAOYSA-N
XLogP4.97
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-propan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-(2-fluoro-6-propan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 157449837) is 2-(2-fluoro-6-propan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-(2-fluoro-6-propan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-(2-fluoro-6-propan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)Oc1ccc(-c2ncc3c(n2)N(Cc2ccc(-c4nc(C(F)(F)F)cn4C)cc2)C(=O)C3)c(F)n1.
What is the InChIKey of 2-(2-fluoro-6-propan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is UCQZIOSTJGLKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O2/c1-14(2)38-20-9-8-18(22(27)33-20)23-31-11-17-10-21(37)36(25(17)34-23)12-15-4-6-16(7-5-15)24-32-19(13-35(24)3)26(28,29)30/h4-9,11,13-14H,10,12H2,1-3H3.
What are the key properties of 2-(2-fluoro-6-propan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-(2-fluoro-6-propan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 526.49 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6-propan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 157449837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).